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ENAMINE-ZINC05072083

 MMsINC code: MMs01583240
Type: Neutral
Formula: C20H15FN4O2
SMILES:   Fc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\Nc1[nH]nc(c1)C
InChI:   InChI=1/C20H15FN4O2/c1-12-10-18(24-23-12)22-11-15-13-6-2-3-7-14(13)19(26)25(20(15)27)17-9-5-4-8-16(17)21/h2-11H,1H3,(H2,22,23,24)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.364 g/mol  logS: -4.98722  SlogP: 3.49722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472863  Sterimol/B1: 3.62745  Sterimol/B2: 3.85981  Sterimol/B3: 4.01021
  Sterimol/B4: 8.34329  Sterimol/L: 16.3694 
 
 Surface and Volume Properties
  Accessible surface: 607.569  Positive charged surface: 306.817  Negative charged surface: 300.752  Volume: 324.125
  Hydrophobic surface: 490.371  Hydrophilic surface: 117.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01583241
ENAMINE-ZINC05072083